Nonadiabatic molecular collisions. II. A further trajectoryhyphen;surfacehyphen;hopping study of the ArH+2system

摘要

Both charge transfer and chemical reaction are studied for the reactants Ar++H2, Ar+H+2, and Ar+D+2, using the trajectoryhyphen;surfacehyphen;hopping model with diatomicshyphen;inhyphen;molecules2Arsquo;surfaces for ArH+2. Results are compared with a number of recent experiments. Agreement with experiment is generally satisfactory. The reactions are direct. The Ar++H2thinsp;rarr;thinsp;ArH++H reaction is well characterized as a stripping process. Charge transfer occurs predominantly by longhyphen;range electron jump. The Ar+H+2and Ar+D+2cross sections depend sensitively on reactant vibration, rising sharply fromv=0 tov=1, and falling gradually forvge;2. The ArH+product is rotationally hot. Points of disagreement with experiment are discussed in the light of the approximations in the surface and the TSH model.